On 2/12/2010 7:40 AM, nishap.pa...@utoronto.ca wrote:
Would I change the sigma to negative in my nb.itp file the way it is
set or do I need to include a [nonbond_params] section and make sigma
negative in that specific section? because I realize from the manual
OPLS-AA uses combination rule 3 b
Would I change the sigma to negative in my nb.itp file the way it is
set or do I need to include a [nonbond_params] section and make sigma
negative in that specific section? because I realize from the manual
OPLS-AA uses combination rule 3 but in the manual it shows to combine
sigma for i a
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